N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide

C31H30N8O2 — CID 147494976

About N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide

N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide (PubChem CID 147494976) has the molecular formula C31H30N8O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide
• PubChem CID: 147494976
• Molecular Formula: C31H30N8O2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide
• SMILES: [C-]#[N+]C(=CC1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C31H30N8O2/c1-19-5-9-22(10-6-19)30(40)36-23-13-11-21(12-14-23)27-26-28(32)34-18-35-29(26)39(37-27)24-4-3-15-38(17-24)31(41)25(33-2)16-20-7-8-20/h5-6,9-14,16,18,20,24H,3-4,7-8,15,17H2,1H3,(H,36,40)(H2,32,34,35)/t24-/m1/s1
• InChIKey: FGGNLLPDZDGLBX-XMMPIXPASA-N
• XLogP: 5.01
• TPSA: 123.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide?

The IUPAC name of N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide (CID 147494976) is N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide.

What is the SMILES notation for N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide?

The canonical SMILES for N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide is [C-]#[N+]C(=CC1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide?

The InChIKey is FGGNLLPDZDGLBX-XMMPIXPASA-N. The full InChI is InChI=1S/C31H30N8O2/c1-19-5-9-22(10-6-19)30(40)36-23-13-11-21(12-14-23)27-26-28(32)34-18-35-29(26)39(37-27)24-4-3-15-38(17-24)31(41)25(33-2)16-20-7-8-20/h5-6,9-14,16,18,20,24H,3-4,7-8,15,17H2,1H3,(H,36,40)(H2,32,34,35)/t24-/m1/s1.

What are the key properties of N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide?

N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide has a molecular weight of 546.64 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 147494976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).